Detection of N2O gas using 2D MoSe2 Monolayer: A DFT Theory

摘要

This paper explores the two dimensional (2D) MoSe2 materials and their sensing properties by exploring it to hazardous N2O gas molecule. The gas sensing behavior is analyzed with charge transfer (QT) as one of its parameter. Charge transfer is used to explain the extent to which the gas molecule interacts with the 2D material. A comparison between charge transfers by varying the adsorption distance between the adsorbent gas molecule and among adsorbent atoms from 2Å to 1Å with a uniform step of 0.5Å is dealt with. The impact on the bond length is also analyzed and calculated to be decreasing with increase in charge transfer. It is observed that higher will be the charge transfer between the adsorbent gas molecule and 2D MoSe2 material, higher will be interaction.